[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate

C26H30O4 — CID 170939218

IUPAC[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC1C2CCC(CC2)C1OC(=O)c1c(C)cccc1C
InChIInChI=1S/C26H30O4/c1-15-7-5-8-16(2)21(15)25(27)29-23-19-11-13-20(14-12-19)24(23)30-26(28)22-17(3)9-6-10-18(22)4/h5-10,19-20,23-24H,11-14H2,1-4H3
InChIKeyFEIVZHLTMRIJMJ-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.49
Rot. Bonds4

About [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate

[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate (PubChem CID 170939218) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate
PubChem CID170939218
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC1C2CCC(CC2)C1OC(=O)c1c(C)cccc1C
InChIInChI=1S/C26H30O4/c1-15-7-5-8-16(2)21(15)25(27)29-23-19-11-13-20(14-12-19)24(23)30-26(28)22-17(3)9-6-10-18(22)4/h5-10,19-20,23-24H,11-14H2,1-4H3
InChIKeyFEIVZHLTMRIJMJ-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate with MolForge

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Related Compounds

cyclopentyl 2,6-dimethylbenzenecarboperoxoate
CID 173265603
ethyl 2,6-dimethylbenzoate
CID 520807
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
2,6-dimethylbenzoyl iodide
CID 87941795
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
CID 167315730
cyclobutyl-(2,6-dimethylphenyl)methanone
CID 24724132
cyclopentyl-(2,6-dimethylphenyl)methanone
CID 24724167
methyl 2-cyclobutyl-6-methylbenzoate
CID 144575018
cyclopropylmethyl 2-amino-6-methylbenzoate
CID 61310985
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
cyclohexyl-[2-(2,6-dimethylbenzoyl)oxyethyl]-dimethylazanium
CID 71522404
2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
CID 142470082

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate?
The IUPAC name of [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate (CID 170939218) is [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate?
The canonical SMILES for [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OC1C2CCC(CC2)C1OC(=O)c1c(C)cccc1C.
What is the InChIKey of [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate?
The InChIKey is FEIVZHLTMRIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-15-7-5-8-16(2)21(15)25(27)29-23-19-11-13-20(14-12-19)24(23)30-26(28)22-17(3)9-6-10-18(22)4/h5-10,19-20,23-24H,11-14H2,1-4H3.
What are the key properties of [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate?
[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate has a molecular weight of 406.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 170939218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).